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ASINEX-ZINC00182356

 MMsINC code: MMs00086628
Type: Neutral
Formula: C10H13N5
SMILES:   n1c(cc(nc1N)-n1nc(cc1C)C)C
InChI:   InChI=1/C10H13N5/c1-6-5-9(13-10(11)12-6)15-8(3)4-7(2)14-15/h4-5H,1-3H3,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=15.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.249 g/mol  logS: -2.0157  SlogP: 1.16976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395541  Sterimol/B1: 2.52597  Sterimol/B2: 2.94569  Sterimol/B3: 3.49483
  Sterimol/B4: 6.24756  Sterimol/L: 12.3276 
 
 Surface and Volume Properties
  Accessible surface: 431.64  Positive charged surface: 286.658  Negative charged surface: 144.982  Volume: 202.625
  Hydrophobic surface: 309.866  Hydrophilic surface: 121.774
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.